O 46: New Methods and Developments 3: Theory
Mittwoch, 7. September 2022, 15:00–17:00, H6
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15:00 |
O 46.1 |
Atomistic and coarse-grained modelling of liquid-liquid and liquid-gas interfaces — •Jakob Filser, Karsten Reuter, and Harald Oberhofer
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15:15 |
O 46.2 |
Quantum feedback at the solid-liquid interface: flow-induced electronic current and negative friction — •Baptiste Coquinot, Lydéric Bocquet, and Nikita Kavokine
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15:30 |
O 46.3 |
A fully periodic treatment of the chemisorption function for the analysis of adsorbate-substrate interactions — •Simiam Ghan, Karsten Reuter, and Harald Oberhofer
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15:45 |
O 46.4 |
A Revised Fourth-Generation Neural Network Potential for the Accurate Representation of Multiple Charge States — •Alexander Knoll, Tsz Wai Ko, and Jörg Behler
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16:00 |
O 46.5 |
Machine learning potentials for complex aqueous systems made simple — •Christoph Schran, Fabian L. Thiemann, Patrick Rowe, Erich A. Müller, Ondrej Marsalek, and Angelos Michaelides
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16:15 |
O 46.6 |
Quantifying the breakdown of electronic friction theory during molecular scattering of NO from Au(111) — •Connor L. Box, Yaolong Zhang, Rongrong Yin, Bin Jiang, and Reinhard J. Maurer
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16:30 |
O 46.7 |
Accurate computation of chemical contrast in field ion microscopy — •Shalini Bhatt, Felipe F. Morgado, Shyam Katnagallu, Christoph Freysoldt, and Jörg Neugebauer
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16:45 |
O 46.8 |
Designing Covalent Organic Frameworks Through Active Machine Learning — •Yuxuan Yao, Christian Kunkel, Karsten Reuter, and Harald Oberhofer
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